N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide

C14H21N3O2S — CID 77065920

IUPACN'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide
SMILESCOc1ccc(CN2CCCSCC2)cc1C(N)=NO
InChIInChI=1S/C14H21N3O2S/c1-19-13-4-3-11(9-12(13)14(15)16-18)10-17-5-2-7-20-8-6-17/h3-4,9,18H,2,5-8,10H2,1H3,(H2,15,16)
InChIKeyFEPUUPPVCFLDNV-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.73
Rot. Bonds4

About N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide

N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide (PubChem CID 77065920) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide
PubChem CID77065920
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide
SMILESCOc1ccc(CN2CCCSCC2)cc1C(N)=NO
InChIInChI=1S/C14H21N3O2S/c1-19-13-4-3-11(9-12(13)14(15)16-18)10-17-5-2-7-20-8-6-17/h3-4,9,18H,2,5-8,10H2,1H3,(H2,15,16)
InChIKeyFEPUUPPVCFLDNV-UHFFFAOYSA-N
XLogP1.73
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-methoxy-5-(1,4-oxazepan-4-ylmethyl)benzenecarboximidamide
CID 77065748
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065803
N'-hydroxy-2-methoxy-5-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 77065911
5-[(2,3-dimethylpiperidin-1-yl)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065866
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105
N'-hydroxy-2-methoxy-5-(methoxymethyl)benzenecarboximidamide
CID 77066179
N'-hydroxy-2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 106789288
N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
CID 106789382
5-(cyclopentylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065983
N'-hydroxy-4-methoxy-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 81303489
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
CID 65339067
5-[(cyclopropylmethylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065912

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide (CID 77065920) is N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide is COc1ccc(CN2CCCSCC2)cc1C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide?
The InChIKey is FEPUUPPVCFLDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-19-13-4-3-11(9-12(13)14(15)16-18)10-17-5-2-7-20-8-6-17/h3-4,9,18H,2,5-8,10H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide?
N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide has a molecular weight of 295.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methoxy-5-(1,4-thiazepan-4-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 77065920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).